N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C20H20N4O3S — CID 55497394

IUPACN-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)Nc3ccc(N4CCOCC4)nc3)Sc3ccccc3N12
InChIInChI=1S/C20H20N4O3S/c25-18-7-8-20(24(18)15-3-1-2-4-16(15)28-20)19(26)22-14-5-6-17(21-13-14)23-9-11-27-12-10-23/h1-6,13H,7-12H2,(H,22,26)
InChIKeyLNIOQQZYNSNOSQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.49
Rot. Bonds3

About N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 55497394) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound NameN-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID55497394
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)Nc3ccc(N4CCOCC4)nc3)Sc3ccccc3N12
InChIInChI=1S/C20H20N4O3S/c25-18-7-8-20(24(18)15-3-1-2-4-16(15)28-20)19(26)22-14-5-6-17(21-13-14)23-9-11-27-12-10-23/h1-6,13H,7-12H2,(H,22,26)
InChIKeyLNIOQQZYNSNOSQ-UHFFFAOYSA-N
XLogP2.49
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 27698851
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924794
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
1-(aminomethyl)-N-(6-morpholin-4-yl-3-pyridinyl)cyclobutane-1-carboxamide
CID 115447710
1-(aminomethyl)-N-(6-morpholin-4-yl-3-pyridinyl)cyclopentane-1-carboxamide;dihydrochloride
CID 119839666
4-amino-N-(6-pyrrolidin-1-yl-3-pyridinyl)oxane-4-carboxamide
CID 115293891
1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 47162241
4-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-oxobutanoic acid
CID 39180266
(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52500967
2-amino-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 119946355
3-[(6-morpholin-4-yl-3-pyridinyl)amino]-3-oxopropanoic acid
CID 62229953
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902

Frequently Asked Questions

What is the IUPAC name of N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 55497394) is N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is O=C1CCC2(C(=O)Nc3ccc(N4CCOCC4)nc3)Sc3ccccc3N12.
What is the InChIKey of N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is LNIOQQZYNSNOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-18-7-8-20(24(18)15-3-1-2-4-16(15)28-20)19(26)22-14-5-6-17(21-13-14)23-9-11-27-12-10-23/h1-6,13H,7-12H2,(H,22,26).
What are the key properties of N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 55497394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).